8E3U
Nickel-reconstituted nitrogenase MoFeP mutant S188A from Azotobacter vinelandii after IDS oxidation
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-11-02 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.48484, 1.50832 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 77.259, 129.009, 107.760 |
| Unit cell angles | 90.00, 109.22, 90.00 |
Refinement procedure
| Resolution | 79.890 - 1.990 |
| R-factor | 0.2049 |
| Rwork | 0.202 |
| R-free | 0.25290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2min |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.793 |
| Data reduction software | iMOSFLM |
| Data scaling software | pointless |
| Phasing software | PHENIX (1.19.1-4122) |
| Refinement software | PHENIX (1.19.1-4122) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 79.890 | 2.020 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Number of reflections | 136546 | 6751 |
| <I/σ(I)> | 3.4 | 0.5 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 5.6 | 5.2 |
| CC(1/2) | 0.939 | 0.003 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.25 | 293 | 18% PEG 8000, 100 mM Tris pH 8.25, 500 mM NaCl, 10 mM dithionite |
